The ABINIT Users Mailing List ( CLOSED )

[Hanyu <ouuing@gmail.com>]

dear haiou:

the atoms may be reduce using symmetry. So you should use the .cif of
P1 space group.

2010/2/1 Martin Häufel <martin.haeufel@googlemail.com>:
> Dear Haiou,
>
> the reduced coordinates for cubic zirconia, can be found in the literature.
>
> Cubic zirconia (Fm3m) has a fluorite structure. The unit cell contains one
> zirconium ion located at (0,0,0) and two oxygen ions located at
> (1/4,1/4,1/4) and (3/4,3/4,3/4).
>
> Reference:
> James F. Shackleford, Robert H. Doremus (eds.): Ceramic and Glass Materials,
> Springer (2008).
>
> Best regards,
>
> Martin Haeufel
> TU Munich, WSI (T33)
> www.wsi.tum.de
>
>
>
> On 31.01.2010 16:58, haiou wrote:
>>
>> hi, everyone
>>     I got a .cif file of ZrO2 as following. The atomic coordinates are at
>> the
>>
>> end of the file. As for ZrO2 there are three atoms, but only two atomic
>>
>> coordinates are given in this .cif file. Can anybody tell me why? What is
>> the
>>
>>  coordinates of the third atom?
>>     Thank you for your kind help!
>>
>>
>> #---------------------------------------------------------------------------
>>
>> ---
>> #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
>> #$Revision: 858 $
>> #$URL: svn://cod.ibt.lt/cod/cif/2/2101234.cif $
>>
>> #---------------------------------------------------------------------------
>>
>> ---
>> #
>> # This file is available in the Crystallography Open Database (COD),
>> # http://www.crystallography.net/. The original data for this entry
>> # were provided by IUCr Journals, http://journals.iucr.org/.
>> #
>> # The file may be used within the scientific community so long as
>> # proper attribution is given to the journal article from which the
>> # data were obtained.
>> #
>> data_2101234
>> loop_
>> _publ_author_name
>> 'Yashima, M.'
>> 'Sasaki, S.'
>> 'Kakihana, M.'
>> 'Yamaguchi, Y.'
>> 'Arashi, H.'
>> 'Yoshimura, M.'
>> _publ_section_title
>> ;
>>  Oxygen-induced structural change of the tetragonal phase around the
>>  tetragonal--cubic phase boundary in ZrO~2~--YO~1.5~ solid solutions
>> ;
>> _journal_issue                   6
>> _journal_name_full               'Acta Crystallographica Section B'
>> _journal_page_first              663
>> _journal_page_last               672
>> _journal_volume                  50
>> _journal_year                    1994
>> _chemical_formula_moiety         'O2 Zr1'
>> _chemical_formula_sum            'O2 Zr'
>> _[local]_cod_chemical_formula_sum_orig 'O2 Zr1'
>> _symmetry_cell_setting           cubic
>> _symmetry_space_group_name_Hall  Fm3m
>> _symmetry_space_group_name_H-M   '-F 4 2 3'
>> _cell_angle_alpha                90.
>> _cell_angle_beta                 90.
>> _cell_angle_gamma                90.
>> _cell_formula_units_Z            4
>> _cell_length_a                   5.14335
>> _cell_length_b                   5.14335
>> _cell_length_c                   5.14335
>> _cell_volume                     51.83
>> _[local]_cod_data_source_file    oh0040.cif
>> loop_
>> _atom_site_label
>> _atom_site_fract_x
>> _atom_site_fract_y
>> _atom_site_fract_z
>> Zr .0 .0 .0
>> O .25 .25 .25
>
>



-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(刘寒雨),
 MS.
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: liuhanyu08@mails.jlu.edu.cn    ouuing@gmail.com